2-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid

C12H13Br2NO3S — CID 43237504

IUPAC2-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCc1cc(Br)c(NC(=O)CSC(C)C(=O)O)c(Br)c1
InChIInChI=1S/C12H13Br2NO3S/c1-6-3-8(13)11(9(14)4-6)15-10(16)5-19-7(2)12(17)18/h3-4,7H,5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyXSISLJJWIFPWAY-UHFFFAOYSA-N
MW411.12 g/mol
LogP3.66
Rot. Bonds5

About 2-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid

2-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43237504) has the molecular formula C12H13Br2NO3S and a molecular weight of 411.12 g/mol. Its IUPAC name is 2-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43237504
Molecular FormulaC12H13Br2NO3S
Molecular Weight411.12 g/mol
Exact Mass408.90
IUPAC Name2-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCc1cc(Br)c(NC(=O)CSC(C)C(=O)O)c(Br)c1
InChIInChI=1S/C12H13Br2NO3S/c1-6-3-8(13)11(9(14)4-6)15-10(16)5-19-7(2)12(17)18/h3-4,7H,5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyXSISLJJWIFPWAY-UHFFFAOYSA-N
XLogP3.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.12
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237306
N-(2,6-dibromo-4-methylphenyl)-2-(propan-2-ylamino)acetamide
CID 54917894
(2S,3R)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965774
2-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43241622
3-bromo-N-(2,6-dibromo-4-methylphenyl)propanamide
CID 115571577
N-(2,6-dibromo-4-methylphenyl)-2-(propylamino)acetamide
CID 60648396
6-(2,6-dibromo-4-methylanilino)-6-oxohexanoic acid
CID 54867481
N-(2-amino-6-bromo-4-methylphenyl)-2-methylsulfanylacetamide
CID 116813465
2-[(2,6-dibromo-4-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 61185909
N-(2,6-dibromo-4-methylphenyl)-2-(3-methoxyphenyl)sulfanylacetamide
CID 35040789
2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237443
(2S)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61183786

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid (CID 43237504) is 2-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid is Cc1cc(Br)c(NC(=O)CSC(C)C(=O)O)c(Br)c1.
What is the InChIKey of 2-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is XSISLJJWIFPWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2NO3S/c1-6-3-8(13)11(9(14)4-6)15-10(16)5-19-7(2)12(17)18/h3-4,7H,5H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid?
2-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 411.12 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43237504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).